Molecule card · MolClass #22073

3684

3684: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 22073
InChIKey: XDWOSSGQLPEBJH-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc2csc(NC(=O)c1ccc(cc1)Cl)n2)Nc3ccc(cc3(F))N4C=CC=CC4(=O)
Standard InChI: InChI=1S/C23H16ClFN4O3S/c24-15-6-4-14(5-7-15)22(32)28-23-26-16(13-33-23)11-20(30)27-19-9-8-17(12-18(19)25)29-10-2-1-3-21(29)31/h1-10,12-13H,11H2,(H,27,30)(H,26,28,32)
Stored Murcko scaffold: n1c(scc1C[CH]Nc2ccc(cc2)N3C=CC=C[CH]3)N[CH]c4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.916 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.028; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3684